Try beta.chemspider
- 12 of 12 defined stereocentres
(2beta,3beta,5beta,11alpha,22R,24S)-2,3,11,14,20,22,24-Heptahydroxycholest-7-en-6-one
O=C1\C=C3/[C@@H]([C@]2(C[C@H](O)[C@H](O)C[C@@H]12)C)[C@H](O)C[C@]4([C@@]3(O)CC[C@@H]4[C@](O)(C)[C@H](O)C[C@H](O)C(C)C)C
InChI=1S/C27H44O8/c1-13(2)16(28)10-22(33)26(5,34)21-6-7-27(35)15-9-17(29)14-8-18(30)19(31)11-24(14,3)23(15)20(32)12-25(21,27)4/h9,13-14,16,18-23,28,30-35H,6-8,10-12H2,1-5H3/t14-,16-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1
PJHYXCVCRWJEMV-XYFSXPBDSA-N
CSID:9974116, http://www.chemspider.com/Chemical-Structure.9974116.html (accessed 08:00, May 13, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.44 (Adapted Stein & Brown method) Melting Pt (deg C): 288.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.24E-020 (Modified Grain method) Subcooled liquid VP: 6.82E-017 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6166 log Kow used: -1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.13E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.733E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.07 (KowWin est) Log Kaw used: -14.478 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5759 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0305 (months ) Biowin4 (Primary Survey Model) : 3.1425 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5075 Biowin6 (MITI Non-Linear Model): 0.0241 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5352 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.09E-015 Pa (6.82E-017 mm Hg) Log Koa (Koawin est ): 13.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.3E+008 Octanol/air (Koa) model: 6.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.2811 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.712 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.011E+004 Log Koc: 4.846 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.07 (estimated) Volatilization from Water: Henry LC: 8.13E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.605E+013 hours (6.687E+011 days) Half-Life from Model Lake : 1.751E+014 hours (7.295E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0812 1.34 1000 Water 55.5 1.44e+003 1000 Soil 44.3 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 738 hr
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